! Pwscf input file created with pymatgen.py ! Compound: ZrCu2 &control calculation = 'bands' prefix = 'ZrCu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2334437280676518 celldm(2) = 1.0000000000000002 celldm(3) = 0.9588368672841641 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5403159309683455 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 268.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Zr 91.2240 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 400 0.00000000 0.00000000 0.00000000 1.0 0.00737747 0.00737747 0.00000000 1.0 0.01475494 0.01475494 0.00000000 1.0 0.02213241 0.02213241 0.00000000 1.0 0.02950988 0.02950988 0.00000000 1.0 0.03688736 0.03688736 0.00000000 1.0 0.04426483 0.04426483 0.00000000 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